Subsurface Nitrogen Dissociation Kinetics in Lithium Metal from Metadynamics

• DOI: 10.1021/acs.jpcc.0c09108
• Publication Date: 2020-11-19T21:49:05Z
• Authors: Thomas Ludwig; Aayush R. Singh; Jens K. Nørskov
• Keywords: 01 natural sciences; 7. Clean energy; 0104 chemical sciences

The dissociation of molecular nitrogen in lithium is of interest for several promising technologies, such as the catalytic synthesis of ammonia in ambient or mild conditions. In this work we simula...